| Common Name |
Hesperaline
| Description |
Hesperaline is found in brassicas. Hesperaline is an alkaloid from seeds of damask violet (Hesperis matronalis Cruciferae) Hesperaline belongs to the family of Benzoic Acid and Derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29560 (Hesperaline)
| Synonyms |
Not Available
| Chemical Formlia |
C14H22NO4
| Average Molecliar Weight |
268.3288
| Monoisotopic Molecliar Weight |
268.154883197
| IUPAC Name |
[2-(3,4-dimethoxybenzoyloxy)ethyl]trimethylazanium
| Traditional Name |
[2-(3,4-dimethoxybenzoyloxy)ethyl]trimethylazanium
| CAS Registry Number |
15797-38-3
| SMILES |
COC1=C(OC)C=C(C=C1)C(=O)OCC[N+](C)(C)C
| InChI Identifier |
InChI=1S/C14H22NO4/c1-15(2,3)8-9-19-14(16)11-6-7-12(17-4)13(10-11)18-5/h6-7,10H,8-9H2,1-5H3/q+1
| InChI Key |
IXSHJXHXZYUCPK-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Benzene and substituted derivatives
| Direct Parent |
P-methoxybenzoic acids and derivatives
| Alternative Parents |
M-methoxybenzoic acids and derivatives
Benzoic acid esters
Dimethoxybenzenes
Anisoles
Benzoyl derivatives
Phenoxy compounds
Alkyl aryl ethers
Tetraalkylammonium salts
Carboxylic acid esters
Monocarboxylic acids and derivatives
Organopnictogen compounds
Hydrocarbon derivatives
Amines
Organic oxides
Organic salts
Organic cations
| Substituents |
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic cation
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point182 – 183 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.008 mg/mLALOGPS
logP-1.5ALOGPS
logP-2.5ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity84.94 m3·mol-1ChemAxon
Polarizability29.92 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000713
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29560
| Metagene Link |
HMDB29560
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: KNK437
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 18353306
